tert-butyl N-[2-[4-[2-(oxan-2-yl)-4-pyridin-2-ylindazol-5-yl]phenyl]propan-2-yl]carbamate

C31H36N4O3 — CID 23134465

IUPACtert-butyl N-[2-[4-[2-(oxan-2-yl)-4-pyridin-2-ylindazol-5-yl]phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1ccc(-c2ccc3nn(C4CCCCO4)cc3c2-c2ccccn2)cc1
InChIInChI=1S/C31H36N4O3/c1-30(2,3)38-29(36)33-31(4,5)22-14-12-21(13-15-22)23-16-17-25-24(28(23)26-10-6-8-18-32-26)20-35(34-25)27-11-7-9-19-37-27/h6,8,10,12-18,20,27H,7,9,11,19H2,1-5H3,(H,33,36)
InChIKeyPSONKJRRHAXJHK-UHFFFAOYSA-N
MW512.65 g/mol
LogP7.22
Rot. Bonds5

About tert-butyl N-[2-[4-[2-(oxan-2-yl)-4-pyridin-2-ylindazol-5-yl]phenyl]propan-2-yl]carbamate

tert-butyl N-[2-[4-[2-(oxan-2-yl)-4-pyridin-2-ylindazol-5-yl]phenyl]propan-2-yl]carbamate (PubChem CID 23134465) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-(oxan-2-yl)-4-pyridin-2-ylindazol-5-yl]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[2-(oxan-2-yl)-4-pyridin-2-ylindazol-5-yl]phenyl]propan-2-yl]carbamate
PubChem CID23134465
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC Nametert-butyl N-[2-[4-[2-(oxan-2-yl)-4-pyridin-2-ylindazol-5-yl]phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1ccc(-c2ccc3nn(C4CCCCO4)cc3c2-c2ccccn2)cc1
InChIInChI=1S/C31H36N4O3/c1-30(2,3)38-29(36)33-31(4,5)22-14-12-21(13-15-22)23-16-17-25-24(28(23)26-10-6-8-18-32-26)20-35(34-25)27-11-7-9-19-37-27/h6,8,10,12-18,20,27H,7,9,11,19H2,1-5H3,(H,33,36)
InChIKeyPSONKJRRHAXJHK-UHFFFAOYSA-N
XLogP7.22
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-(oxan-2-yl)-4-pyridin-2-ylindazol-5-yl]phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[2-(oxan-2-yl)-4-pyridin-2-ylindazol-5-yl]phenyl]propan-2-yl]carbamate (CID 23134465) is tert-butyl N-[2-[4-[2-(oxan-2-yl)-4-pyridin-2-ylindazol-5-yl]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[2-(oxan-2-yl)-4-pyridin-2-ylindazol-5-yl]phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[2-(oxan-2-yl)-4-pyridin-2-ylindazol-5-yl]phenyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)c1ccc(-c2ccc3nn(C4CCCCO4)cc3c2-c2ccccn2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[2-(oxan-2-yl)-4-pyridin-2-ylindazol-5-yl]phenyl]propan-2-yl]carbamate?
The InChIKey is PSONKJRRHAXJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-30(2,3)38-29(36)33-31(4,5)22-14-12-21(13-15-22)23-16-17-25-24(28(23)26-10-6-8-18-32-26)20-35(34-25)27-11-7-9-19-37-27/h6,8,10,12-18,20,27H,7,9,11,19H2,1-5H3,(H,33,36).
What are the key properties of tert-butyl N-[2-[4-[2-(oxan-2-yl)-4-pyridin-2-ylindazol-5-yl]phenyl]propan-2-yl]carbamate?
tert-butyl N-[2-[4-[2-(oxan-2-yl)-4-pyridin-2-ylindazol-5-yl]phenyl]propan-2-yl]carbamate has a molecular weight of 512.65 g/mol, XLogP of 7.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[2-(oxan-2-yl)-4-pyridin-2-ylindazol-5-yl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 23134465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).